MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-alpha Machine: i686-pc-linux-gnu User: cljanss@n98 Start Time: Sun Jan 9 18:47:36 2005 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 1). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 1 Using IntegralV3 by default for molecular integrals evaluation Reading file /home/cljanss/src/SC/lib/atominfo.kv. Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv. Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 1 0 0 0 0 0 0 0 Maximum orthogonalization residual = 1 Minimum orthogonalization residual = 1 docc = [ 1 0 0 0 0 0 0 0 ] nbasis = 1 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 585 bytes integral cache = 31999399 bytes nuclear repulsion energy = 0.0000000000 1 integrals iter 1 energy = -2.8077839575 delta = 2.00000e+00 1 integrals iter 2 energy = -2.8077839575 delta = 0.00000e+00 HOMO is 1 Ag = -0.876036 total scf energy = -2.8077839575 Projecting the guess density. The number of electrons in the guess density = 2 Using symmetric orthogonalization. n(basis): 2 0 0 0 0 0 0 0 Maximum orthogonalization residual = 1.59522 Minimum orthogonalization residual = 0.404784 The number of electrons in the projected density = 1.99554 docc = [ 1 0 0 0 0 0 0 0 ] nbasis = 2 Molecular formula He MPQC options: matrixkit = filename = basis1_hescf321gd2h restart_file = basis1_hescf321gd2h.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = yes optimize = no write_pdb = no print_mole = yes print_timings = yes SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 595 bytes integral cache = 31999357 bytes nuclear repulsion energy = 0.0000000000 6 integrals iter 1 energy = -2.8326336097 delta = 6.42097e-01 6 integrals iter 2 energy = -2.8356668291 delta = 4.45442e-02 6 integrals iter 3 energy = -2.8356798736 delta = 3.12269e-03 6 integrals iter 4 energy = -2.8356798736 delta = 5.29045e-07 HOMO is 1 Ag = -0.903572 LUMO is 2 Ag = 2.081703 total scf energy = -2.8356798736 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 He 0.0000000000 0.0000000000 0.0000000000 Value of the MolecularEnergy: -2.8356798736 Gradient of the MolecularEnergy: 1 0.0000000000 2 0.0000000000 3 0.0000000000 Function Parameters: value_accuracy = 2.920892e-12 (1.000000e-08) (computed) gradient_accuracy = 2.920892e-10 (1.000000e-06) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: He molecule: ( symmetry = d2h unit = "angstrom" { n atoms geometry }={ 1 He [ 0.0000000000 0.0000000000 0.0000000000] } ) Atomic Masses: 4.00260 GaussianBasisSet: nbasis = 2 nshell = 2 nprim = 3 name = "3-21G" Natural Population Analysis: n atom charge ne(S) 1 He -0.000000 2.000000 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 1 docc = [ 1 0 0 0 0 0 0 0 ] The following keywords in "basis1_hescf321gd2h.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity mpqc:mole:coor mpqc:coor CPU Wall mpqc: 0.08 0.08 NAO: 0.00 0.00 calc: 0.01 0.01 compute gradient: 0.00 0.00 nuc rep: 0.00 0.00 one electron gradient: 0.00 0.00 overlap gradient: 0.00 0.00 two electron gradient: 0.00 0.00 contribution: 0.00 0.00 start thread: 0.00 0.00 stop thread: 0.00 0.00 setup: 0.00 0.00 vector: 0.01 0.01 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.00 fock: 0.00 0.00 accum: 0.00 0.00 ao_gmat: 0.00 0.00 start thread: 0.00 0.00 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.00 input: 0.07 0.07 vector: 0.00 0.00 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.00 0.00 accum: 0.00 0.00 ao_gmat: 0.00 0.00 start thread: 0.00 0.00 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.00 End Time: Sun Jan 9 18:47:36 2005